return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: MP4=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/Def2TZVPP
 hartrees
Energy at 0K-796.889957
Energy at 298.15K 
HF Energy-795.390486
Nuclear repulsion energy297.951922
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 888 888        
2 A1 556 556        
3 A1 527 527        
4 A1 229 229        
5 A2 461 461        
6 B1 866 866        
7 B1 349 349        
8 B2 737 737        
9 B2 529 529        

Unscaled Zero Point Vibrational Energy (zpe) 2572.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2572.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/Def2TZVPP
ABC
0.22047 0.13450 0.10658

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
F2 0.000 1.651 0.278
F3 0.000 -1.651 0.278
F4 1.199 0.000 -0.614
F5 -1.199 0.000 -0.614

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.65371.65371.55621.5562
F21.65373.30132.22662.2266
F31.65373.30132.22662.2266
F41.55622.22662.22662.3986
F51.55622.22662.22662.3986

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 173.063 F2 S1 F4 87.790
F2 S1 F5 87.790 F3 S1 F4 87.790
F3 S1 F5 87.790 F4 S1 F5 100.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability